Deformation Potentials: Towards a Systematic Way beyond the Atomic Fragment Approach in Orbital-Free Density Functional Theory
This work presents a method to move beyond the recently introduced atomic fragment approximation. Like the bare atomic fragment approach, the new method is an ab initio, parameter-free, orbital-free implementation of density functional theory based on the bifunctional formalism that treats the poten...
| Egile nagusia: | |
|---|---|
| Formatua: | Artikulua |
| Hizkuntza: | English |
| Argitaratua: |
MDPI AG
2021-03-01
|
| Saila: | Molecules |
| Gaiak: | |
| Sarrera elektronikoa: | https://www.mdpi.com/1420-3049/26/6/1539 |